# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 17:15:56 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@@H](NC(=O)c1sc(cc1)c2ccnc3[nH]ccc23)c4ccccc4
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 G95  G95  N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide  ligand  44  26  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_G95
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 G95  C1    C  CH2   0  -0.292  -3.7191  -0.2252   2.2879
 G95  C2    C  CH1   0  -0.149  -3.5747   0.3950   0.8981
 G95  C3    C  C     0   0.568  -1.6882   1.2347  -0.4140
 G95  C4    C  CR5   0  -0.330  -0.2464   1.1215  -0.7214
 G95  C5    C  CR15  0  -0.160   0.3733   1.7314  -1.7767
 G95  C9    C  CR16  0  -0.424   4.4056  -0.0248  -1.6487
 G95  C10   C  CR16  0  -0.078   5.7058  -0.4862  -1.4454
 G95  C8    C  CR6   0   0.211   3.5489   0.1846  -0.5712
 G95  C7    C  CR5   0  -0.233   2.1930   0.6674  -0.8049
 G95  C6    C  CR15  0  -0.207   1.7568   1.4681  -1.8295
 G95  S1    S  S2    0   0.247   0.8830   0.2307   0.2240
 G95  O1    O  O     0  -0.467  -2.3775   2.0631  -0.9877
 G95  N1    N  NH2   0  -0.793  -3.0312   0.5665   3.2908
 G95  C12   C  CR15  0   0.012   4.6369  -0.4232   2.8426
 G95  C13   C  CR15  0  -0.490   3.6037  -0.0066   2.0526
 G95  C14   C  CR56  0  -0.020   4.0660  -0.0877   0.7039
 G95  C15   C  CR6   0   0.152  -4.4520  -0.3248  -0.1023
 G95  N2    N  NH1   0  -0.680  -2.1752   0.3966   0.5223
 G95  C16   C  CR16  0  -0.305  -5.7541   0.1192  -0.3139
 G95  C17   C  CR16  0  -0.242  -6.6011  -0.5522  -1.1848
 G95  C18   C  CR16  0  -0.269  -6.1528  -1.6807  -1.8591
 G95  N3    N  N     0  -0.424   6.2200  -0.7623  -0.2559
 G95  C19   C  CR16  0  -0.240  -4.8556  -2.1309  -1.6535
 G95  C20   C  CR16  0  -0.311  -4.0110  -1.4562  -0.7811
 G95  C11   C  CR56  0   0.470   5.4026  -0.5585   0.7627
 G95  N4    N  NR15  0  -0.661   5.7112  -0.7575   2.0715
 G95  H1    H  HCH2  0   0.248  -4.7829  -0.2435   2.5297
 G95  H1A   H  HCH2  0   0.208  -3.3989  -1.2773   2.2404
 G95  H2    H  HCH1  0   0.263  -3.9010   1.4350   0.9669
 G95  H5    H  HCR5  0   0.278  -0.1502   2.3492  -2.4917
 G95  H10   H  HCR6  0   0.261   6.3513  -0.6457  -2.3011
 G95  H6    H  HCR5  0   0.275   2.4139   1.8716  -2.5868
 G95  HN1   H  HNH2  0   0.356  -3.2700   0.2193   4.2103
 G95  HN1A  H  HNH2  0   0.341  -2.0301   0.4454   3.2069
 G95  H12   H  HCR5  0   0.293   4.6873  -0.5046   3.9161
 G95  H13   H  HCR5  0   0.256   2.6460   0.3289   2.4140
 G95  HN2   H  HNH1  0   0.401  -1.6087  -0.3723   0.8466
 G95  H16   H  HCR6  0   0.250  -6.1075   1.0031   0.2050
 G95  H17   H  HCR6  0   0.255  -7.6085  -0.1893  -1.3431
 G95  H18   H  HCR6  0   0.255  -6.8090  -2.2028  -2.5431
 G95  H19   H  HCR6  0   0.255  -4.4962  -3.0084  -2.1757
 G95  H20   H  HCR6  0   0.241  -2.9994  -1.8173  -0.6415
 G95  HN4   H  HNR5  0   0.415   6.6006  -1.0805   2.4163
 G95  H9    H  HCR6  0   0.266   4.0663   0.1453  -2.6610

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 G95  C1   C2    single    1.529  0.020  1.529
 G95  C1   N1    single    1.451  0.020  1.451
 G95  C2   C15   single    1.513  0.020  1.513
 G95  C2   N2    single    1.449  0.020  1.449
 G95  C3   C4    single    1.479  0.020  1.479
 G95  C3   O1    double    1.221  0.020  1.221
 G95  C3   N2    single    1.348  0.020  1.348
 G95  C4   C5    aromatic  1.367  0.020  1.367
 G95  C4   S1    aromatic  1.721  0.020  1.721
 G95  C5   C6    aromatic  1.409  0.020  1.409
 G95  C9   C10   aromatic  1.395  0.020  1.395
 G95  C9   C8    aromatic  1.392  0.020  1.392
 G95  C10  N3    aromatic  1.325  0.020  1.325
 G95  C8   C7    single    1.458  0.020  1.458
 G95  C8   C14   aromatic  1.403  0.020  1.403
 G95  C7   C6    aromatic  1.372  0.020  1.372
 G95  C7   S1    aromatic  1.722  0.020  1.722
 G95  C12  C13   aromatic  1.366  0.020  1.366
 G95  C12  N4    aromatic  1.364  0.020  1.364
 G95  C13  C14   aromatic  1.428  0.020  1.428
 G95  C14  C11   aromatic  1.418  0.020  1.418
 G95  C15  C16   aromatic  1.392  0.020  1.392
 G95  C15  C20   aromatic  1.391  0.020  1.391
 G95  C16  C17   aromatic  1.388  0.020  1.388
 G95  C17  C18   aromatic  1.389  0.020  1.389
 G95  C18  C19   aromatic  1.388  0.020  1.388
 G95  N3   C11   aromatic  1.322  0.020  1.322
 G95  C19  C20   aromatic  1.389  0.020  1.389
 G95  C11  N4    aromatic  1.359  0.020  1.359
 G95  C1   H1    single    0.970  0.020  1.090
 G95  C1   H1A   single    0.970  0.020  1.090
 G95  C2   H2    single    0.970  0.020  1.090
 G95  C5   H5    single    0.930  0.020  1.080
 G95  C9   H9    single    0.930  0.020  1.080
 G95  C10  H10   single    0.930  0.020  1.080
 G95  C6   H6    single    0.930  0.020  1.080
 G95  N1   HN1   single    0.890  0.020  1.040
 G95  N1   HN1A  single    0.890  0.020  1.040
 G95  C12  H12   single    0.930  0.020  1.080
 G95  C13  H13   single    0.930  0.020  1.080
 G95  N2   HN2   single    0.860  0.020  1.020
 G95  C16  H16   single    0.930  0.020  1.080
 G95  C17  H17   single    0.930  0.020  1.080
 G95  C18  H18   single    0.930  0.020  1.080
 G95  C19  H19   single    0.930  0.020  1.080
 G95  C20  H20   single    0.930  0.020  1.080
 G95  N4   HN4   single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 G95  H1A   C1   H1   106.09  3.000
 G95  H1A   C1   N1   114.41  3.000
 G95  H1    C1   N1   108.56  3.000
 G95  H1A   C1   C2   108.73  3.000
 G95  H1    C1   C2   107.48  3.000
 G95  N1    C1   C2   111.23  3.000
 G95  H2    C2   N2   107.69  3.000
 G95  H2    C2   C15  108.75  3.000
 G95  N2    C2   C15  112.90  3.000
 G95  H2    C2   C1   107.51  3.000
 G95  N2    C2   C1   109.11  3.000
 G95  C15   C2   C1   110.69  3.000
 G95  N2    C3   O1   122.98  3.000
 G95  N2    C3   C4   116.69  3.000
 G95  O1    C3   C4   120.32  3.000
 G95  S1    C4   C5   110.94  3.000
 G95  S1    C4   C3   124.42  3.000
 G95  C5    C4   C3   124.63  3.000
 G95  H5    C5   C6   123.90  3.000
 G95  H5    C5   C4   123.11  3.000
 G95  C6    C5   C4   112.98  3.000
 G95  H9    C9   C8   120.52  3.000
 G95  H9    C9   C10  118.76  3.000
 G95  C8    C9   C10  120.70  3.000
 G95  H10   C10  N3   116.56  3.000
 G95  H10   C10  C9   119.27  3.000
 G95  N3    C10  C9   124.17  3.000
 G95  C14   C8   C7   123.56  3.000
 G95  C14   C8   C9   116.58  3.000
 G95  C7    C8   C9   119.86  3.000
 G95  S1    C7   C6   110.64  3.000
 G95  S1    C7   C8   121.85  3.000
 G95  C6    C7   C8   127.50  3.000
 G95  H6    C6   C7   123.23  3.000
 G95  H6    C6   C5   123.60  3.000
 G95  C7    C6   C5   113.16  3.000
 G95  C7    S1   C4    92.28  3.000
 G95  HN1A  N1   HN1  105.54  3.000
 G95  HN1A  N1   C1   110.27  3.000
 G95  HN1   N1   C1   109.21  3.000
 G95  H12   C12  N4   120.52  3.000
 G95  H12   C12  C13  129.39  3.000
 G95  N4    C12  C13  110.09  3.000
 G95  H13   C13  C14  128.49  3.000
 G95  H13   C13  C12  125.00  3.000
 G95  C14   C13  C12  106.51  3.000
 G95  C11   C14  C13  106.54  3.000
 G95  C11   C14  C8   116.72  3.000
 G95  C13   C14  C8   136.74  3.000
 G95  C20   C15  C16  118.80  3.000
 G95  C20   C15  C2   121.72  3.000
 G95  C16   C15  C2   119.42  3.000
 G95  HN2   N2   C3   119.63  3.000
 G95  HN2   N2   C2   117.28  3.000
 G95  C3    N2   C2   122.00  3.000
 G95  H16   C16  C17  119.72  3.000
 G95  H16   C16  C15  119.48  3.000
 G95  C17   C16  C15  120.79  3.000
 G95  H17   C17  C18  120.12  3.000
 G95  H17   C17  C16  119.84  3.000
 G95  C18   C17  C16  120.04  3.000
 G95  H18   C18  C19  120.25  3.000
 G95  H18   C18  C17  120.21  3.000
 G95  C19   C18  C17  119.55  3.000
 G95  C11   N3   C10  114.82  3.000
 G95  H19   C19  C20  119.66  3.000
 G95  H19   C19  C18  120.10  3.000
 G95  C20   C19  C18  120.24  3.000
 G95  H20   C20  C19  119.14  3.000
 G95  H20   C20  C15  120.28  3.000
 G95  C19   C20  C15  120.58  3.000
 G95  N4    C11  N3   125.38  3.000
 G95  N4    C11  C14  107.61  3.000
 G95  N3    C11  C14  127.01  3.000
 G95  HN4   N4   C11  125.25  3.000
 G95  HN4   N4   C12  125.49  3.000
 G95  C11   N4   C12  109.25  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 G95  CONST_01  C7   C6   C5   C4     0.00   0.0  0
 G95  CONST_02  C8   C7   S1   C4   180.00   0.0  0
 G95  CONST_03  C6   C7   S1   C4     0.00   0.0  0
 G95  CONST_04  C7   S1   C4   C5     0.00   0.0  0
 G95  CONST_05  C8   C7   C6   C5   180.00   0.0  0
 G95  CONST_06  S1   C7   C6   C5     0.00   0.0  0
 G95  CONST_07  C11  N3   C10  C9     0.00   0.0  0
 G95  CONST_10  C13  C14  C8   C9   180.00   0.0  0
 G95  CONST_11  C11  C14  C8   C9     0.00   0.0  0
 G95  CONST_12  C7   C8   C9   C10  180.00   0.0  0
 G95  CONST_13  C14  C8   C9   C10    0.00   0.0  0
 G95  CONST_14  C14  C11  N3   C10    0.00   0.0  0
 G95  CONST_15  N4   C11  N3   C10  180.00   0.0  0
 G95  CONST_16  N3   C10  C9   C8     0.00   0.0  0
 G95  CONST_17  C12  C13  C14  C8   180.00   0.0  0
 G95  CONST_18  N3   C11  C14  C8     0.00   0.0  0
 G95  CONST_19  N4   C11  C14  C8   180.00   0.0  0
 G95  CONST_20  C13  C14  C8   C7     0.00   0.0  0
 G95  CONST_21  C11  C14  C8   C7   180.00   0.0  0
 G95  CONST_22  S1   C4   C5   C6     0.00   0.0  0
 G95  CONST_25  C11  C14  C13  C12    0.00   0.0  0
 G95  CONST_26  C14  C11  N4   C12    0.00   0.0  0
 G95  CONST_27  N3   C11  N4   C12  180.00   0.0  0
 G95  CONST_28  C11  N4   C12  C13    0.00   0.0  0
 G95  CONST_29  N3   C11  C14  C13  180.00   0.0  0
 G95  CONST_30  N4   C11  C14  C13    0.00   0.0  0
 G95  CONST_31  N4   C12  C13  C14    0.00   0.0  0
 G95  CONST_32  C18  C17  C16  C15    0.00   0.0  0
 G95  CONST_33  C18  C19  C20  C15    0.00   0.0  0
 G95  CONST_34  C19  C20  C15  C16    0.00   0.0  0
 G95  CONST_35  C19  C18  C17  C16    0.00   0.0  0
 G95  CONST_36  C20  C15  C16  C17    0.00   0.0  0
 G95  CONST_37  C20  C19  C18  C17    0.00   0.0  0
 G95  CONST_38  C17  C16  C15  C2   180.00   0.0  0
 G95  CONST_39  C19  C20  C15  C2   180.00   0.0  0
 G95  CONST_40  C6   C5   C4   C3   180.00   0.0  0
 G95  CONST_41  C7   S1   C4   C3   180.00   0.0  0
 G95  CONST_42  H6   C6   C5   C4   180.00   0.0  0
 G95  CONST_43  H10  C10  C9   C8   180.00   0.0  0
 G95  CONST_44  H13  C13  C14  C8     0.00   0.0  0
 G95  CONST_45  H9   C9   C8   C7     0.00   0.0  0
 G95  CONST_46  H5   C5   C6   C7   180.00   0.0  0
 G95  CONST_47  HN4  N4   C12  C13  180.00   0.0  0
 G95  CONST_48  H12  C12  C13  C14  180.00   0.0  0
 G95  CONST_49  H17  C17  C16  C15  180.00   0.0  0
 G95  CONST_50  H19  C19  C20  C15  180.00   0.0  0
 G95  CONST_51  H20  C20  C15  C16  180.00   0.0  0
 G95  CONST_52  H18  C18  C17  C16  180.00   0.0  0
 G95  CONST_53  H16  C16  C17  C18  180.00   0.0  0
 G95  CONST_54  C4   C3   N2   C2   180.00   0.0  0
 G95  CONST_55  HN2  N2   C3   C4     0.00   0.0  0
 G95  CONST_56  O1   C3   N2   C2     0.00   0.0  0
 G95  Var_01    O1   C3   C4   C5   -11.39  30.0  2
 G95  Var_02    HN1  N1   C1   C2   170.79  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 G95  chir_01  C2  C1  C15  N2  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 G95  plan-1  C3   0.020
 G95  plan-1  C4   0.020
 G95  plan-1  C5   0.020
 G95  plan-1  C8   0.020
 G95  plan-1  C7   0.020
 G95  plan-1  C6   0.020
 G95  plan-1  S1   0.020
 G95  plan-1  H5   0.020
 G95  plan-1  H6   0.020
 G95  plan-2  C2   0.020
 G95  plan-2  C15  0.020
 G95  plan-2  C16  0.020
 G95  plan-2  C17  0.020
 G95  plan-2  C18  0.020
 G95  plan-2  C19  0.020
 G95  plan-2  C20  0.020
 G95  plan-2  H16  0.020
 G95  plan-2  H17  0.020
 G95  plan-2  H18  0.020
 G95  plan-2  H19  0.020
 G95  plan-2  H20  0.020
 G95  plan-3  C9   0.020
 G95  plan-3  C10  0.020
 G95  plan-3  C8   0.020
 G95  plan-3  C7   0.020
 G95  plan-3  C12  0.020
 G95  plan-3  C13  0.020
 G95  plan-3  C14  0.020
 G95  plan-3  N3   0.020
 G95  plan-3  C11  0.020
 G95  plan-3  N4   0.020
 G95  plan-3  H10  0.020
 G95  plan-3  H12  0.020
 G95  plan-3  H13  0.020
 G95  plan-3  HN4  0.020
 G95  plan-3  H9   0.020
 G95  plan-4  C2   0.020
 G95  plan-4  C3   0.020
 G95  plan-4  C4   0.020
 G95  plan-4  O1   0.020
 G95  plan-4  N2   0.020
 G95  plan-4  HN2  0.020

